USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 177 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ -160:sc= -3.46! (180deg=-4.08!) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.421 X(o=-0.42,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.0739 K(o=-0.074,f=-0.59) USER MOD Single : A 13 MET CE :methyl -160:sc= -0.167 (180deg=-0.81) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -111:sc= -0.235 (180deg=-1.11) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.724 1.490 -5.873 1.00 43.25 N ATOM 2 CA ASP A 1 2.577 2.673 -5.837 1.00 61.32 C ATOM 3 C ASP A 1 3.816 2.423 -4.983 1.00 42.11 C ATOM 4 O ASP A 1 4.561 3.351 -4.666 1.00 34.12 O ATOM 5 CB ASP A 1 1.800 3.872 -5.292 1.00 72.21 C ATOM 6 CG ASP A 1 1.581 4.945 -6.340 1.00 71.13 C ATOM 7 OD1 ASP A 1 2.524 5.721 -6.602 1.00 23.51 O ATOM 8 OD2 ASP A 1 0.466 5.009 -6.900 1.00 25.32 O ATOM 0 H1 ASP A 1 1.090 1.544 -6.696 1.00 43.25 H new ATOM 0 H2 ASP A 1 2.315 0.638 -5.947 1.00 43.25 H new ATOM 0 H3 ASP A 1 1.158 1.444 -5.002 1.00 43.25 H new ATOM 0 HA ASP A 1 2.898 2.891 -6.856 1.00 61.32 H new ATOM 0 HB2 ASP A 1 0.835 3.535 -4.915 1.00 72.21 H new ATOM 0 HB3 ASP A 1 2.341 4.298 -4.447 1.00 72.21 H new ATOM 13 N ARG A 2 4.030 1.165 -4.614 1.00 22.55 N ATOM 14 CA ARG A 2 5.178 0.793 -3.794 1.00 55.42 C ATOM 15 C ARG A 2 6.063 -0.213 -4.523 1.00 44.31 C ATOM 16 O ARG A 2 7.136 0.134 -5.016 1.00 4.22 O ATOM 17 CB ARG A 2 4.711 0.206 -2.461 1.00 54.11 C ATOM 18 CG ARG A 2 5.850 -0.230 -1.555 1.00 4.41 C ATOM 19 CD ARG A 2 5.791 0.473 -0.208 1.00 2.52 C ATOM 20 NE ARG A 2 7.122 0.710 0.345 1.00 20.22 N ATOM 21 CZ ARG A 2 7.336 1.188 1.566 1.00 43.53 C ATOM 22 NH1 ARG A 2 6.313 1.480 2.356 1.00 34.33 N ATOM 23 NH2 ARG A 2 8.577 1.376 1.998 1.00 52.23 N ATOM 0 H ARG A 2 3.424 0.385 -4.869 1.00 22.55 H new ATOM 0 HA ARG A 2 5.762 1.693 -3.602 1.00 55.42 H new ATOM 0 HB2 ARG A 2 4.106 0.948 -1.939 1.00 54.11 H new ATOM 0 HB3 ARG A 2 4.066 -0.650 -2.657 1.00 54.11 H new ATOM 0 HG2 ARG A 2 5.805 -1.309 -1.406 1.00 4.41 H new ATOM 0 HG3 ARG A 2 6.803 -0.014 -2.038 1.00 4.41 H new ATOM 0 HD2 ARG A 2 5.270 1.424 -0.318 1.00 2.52 H new ATOM 0 HD3 ARG A 2 5.210 -0.130 0.490 1.00 2.52 H new ATOM 0 HE ARG A 2 7.931 0.497 -0.238 1.00 20.22 H new ATOM 0 HH11 ARG A 2 5.358 1.338 2.027 1.00 34.33 H new ATOM 0 HH12 ARG A 2 6.481 1.847 3.293 1.00 34.33 H new ATOM 0 HH21 ARG A 2 9.367 1.153 1.392 1.00 52.23 H new ATOM 0 HH22 ARG A 2 8.741 1.743 2.936 1.00 52.23 H new ATOM 37 N GLN A 3 5.606 -1.459 -4.586 1.00 62.12 N ATOM 38 CA GLN A 3 6.358 -2.515 -5.254 1.00 22.24 C ATOM 39 C GLN A 3 5.552 -3.115 -6.401 1.00 64.31 C ATOM 40 O GLN A 3 5.810 -2.827 -7.570 1.00 62.42 O ATOM 41 CB GLN A 3 6.738 -3.609 -4.254 1.00 60.45 C ATOM 42 CG GLN A 3 7.466 -4.785 -4.887 1.00 14.21 C ATOM 43 CD GLN A 3 8.897 -4.914 -4.404 1.00 14.24 C ATOM 44 OE1 GLN A 3 9.154 -5.451 -3.326 1.00 0.43 O ATOM 45 NE2 GLN A 3 9.838 -4.421 -5.201 1.00 34.15 N ATOM 0 H GLN A 3 4.719 -1.762 -4.183 1.00 62.12 H new ATOM 0 HA GLN A 3 7.267 -2.076 -5.665 1.00 22.24 H new ATOM 0 HB2 GLN A 3 7.369 -3.177 -3.478 1.00 60.45 H new ATOM 0 HB3 GLN A 3 5.834 -3.972 -3.765 1.00 60.45 H new ATOM 0 HG2 GLN A 3 6.926 -5.705 -4.662 1.00 14.21 H new ATOM 0 HG3 GLN A 3 7.461 -4.669 -5.971 1.00 14.21 H new ATOM 0 HE21 GLN A 3 9.580 -3.984 -6.086 1.00 34.15 H new ATOM 0 HE22 GLN A 3 10.819 -4.479 -4.928 1.00 34.15 H new ATOM 54 N ILE A 4 4.577 -3.950 -6.059 1.00 61.42 N ATOM 55 CA ILE A 4 3.734 -4.590 -7.061 1.00 74.21 C ATOM 56 C ILE A 4 2.274 -4.181 -6.894 1.00 3.41 C ATOM 57 O ILE A 4 1.769 -3.329 -7.625 1.00 41.50 O ATOM 58 CB ILE A 4 3.836 -6.125 -6.986 1.00 62.04 C ATOM 59 CG1 ILE A 4 4.236 -6.563 -5.576 1.00 63.10 C ATOM 60 CG2 ILE A 4 4.837 -6.640 -8.011 1.00 14.55 C ATOM 61 CD1 ILE A 4 3.821 -7.979 -5.242 1.00 52.24 C ATOM 0 H ILE A 4 4.351 -4.199 -5.096 1.00 61.42 H new ATOM 0 HA ILE A 4 4.094 -4.257 -8.035 1.00 74.21 H new ATOM 0 HB ILE A 4 2.859 -6.551 -7.215 1.00 62.04 H new ATOM 0 HG12 ILE A 4 5.317 -6.476 -5.470 1.00 63.10 H new ATOM 0 HG13 ILE A 4 3.789 -5.882 -4.852 1.00 63.10 H new ATOM 0 HG21 ILE A 4 4.898 -7.726 -7.946 1.00 14.55 H new ATOM 0 HG22 ILE A 4 4.513 -6.354 -9.012 1.00 14.55 H new ATOM 0 HG23 ILE A 4 5.818 -6.209 -7.810 1.00 14.55 H new ATOM 0 HD11 ILE A 4 4.137 -8.221 -4.227 1.00 52.24 H new ATOM 0 HD12 ILE A 4 2.737 -8.067 -5.315 1.00 52.24 H new ATOM 0 HD13 ILE A 4 4.289 -8.670 -5.943 1.00 52.24 H new ATOM 73 N LYS A 5 1.601 -4.792 -5.925 1.00 63.00 N ATOM 74 CA LYS A 5 0.200 -4.490 -5.658 1.00 1.02 C ATOM 75 C LYS A 5 0.015 -3.985 -4.231 1.00 1.45 C ATOM 76 O LYS A 5 -0.238 -4.766 -3.314 1.00 32.55 O ATOM 77 CB LYS A 5 -0.663 -5.733 -5.886 1.00 53.31 C ATOM 78 CG LYS A 5 -1.059 -5.940 -7.338 1.00 23.31 C ATOM 79 CD LYS A 5 0.158 -6.164 -8.221 1.00 12.44 C ATOM 80 CE LYS A 5 -0.218 -6.850 -9.525 1.00 14.02 C ATOM 81 NZ LYS A 5 0.410 -6.188 -10.701 1.00 64.23 N ATOM 0 H LYS A 5 2.004 -5.500 -5.311 1.00 63.00 H new ATOM 0 HA LYS A 5 -0.114 -3.705 -6.346 1.00 1.02 H new ATOM 0 HB2 LYS A 5 -0.120 -6.611 -5.537 1.00 53.31 H new ATOM 0 HB3 LYS A 5 -1.565 -5.655 -5.280 1.00 53.31 H new ATOM 0 HG2 LYS A 5 -1.728 -6.797 -7.415 1.00 23.31 H new ATOM 0 HG3 LYS A 5 -1.612 -5.070 -7.693 1.00 23.31 H new ATOM 0 HD2 LYS A 5 0.634 -5.207 -8.436 1.00 12.44 H new ATOM 0 HD3 LYS A 5 0.889 -6.771 -7.687 1.00 12.44 H new ATOM 0 HE2 LYS A 5 0.091 -7.895 -9.488 1.00 14.02 H new ATOM 0 HE3 LYS A 5 -1.302 -6.842 -9.640 1.00 14.02 H new ATOM 0 HZ1 LYS A 5 0.129 -6.685 -11.570 1.00 64.23 H new ATOM 0 HZ2 LYS A 5 0.095 -5.198 -10.751 1.00 64.23 H new ATOM 0 HZ3 LYS A 5 1.445 -6.218 -10.604 1.00 64.23 H new ATOM 95 N ILE A 6 0.142 -2.674 -4.051 1.00 33.34 N ATOM 96 CA ILE A 6 -0.014 -2.066 -2.735 1.00 54.34 C ATOM 97 C ILE A 6 -1.343 -2.462 -2.101 1.00 12.44 C ATOM 98 O ILE A 6 -1.444 -2.598 -0.881 1.00 62.04 O ATOM 99 CB ILE A 6 0.067 -0.530 -2.812 1.00 44.35 C ATOM 100 CG1 ILE A 6 -0.983 0.011 -3.785 1.00 31.42 C ATOM 101 CG2 ILE A 6 1.462 -0.094 -3.236 1.00 24.23 C ATOM 102 CD1 ILE A 6 -2.126 0.729 -3.102 1.00 30.41 C ATOM 0 H ILE A 6 0.352 -2.013 -4.799 1.00 33.34 H new ATOM 0 HA ILE A 6 0.805 -2.435 -2.118 1.00 54.34 H new ATOM 0 HB ILE A 6 -0.137 -0.121 -1.822 1.00 44.35 H new ATOM 0 HG12 ILE A 6 -0.501 0.695 -4.484 1.00 31.42 H new ATOM 0 HG13 ILE A 6 -1.383 -0.816 -4.372 1.00 31.42 H new ATOM 0 HG21 ILE A 6 1.504 0.994 -3.286 1.00 24.23 H new ATOM 0 HG22 ILE A 6 2.192 -0.452 -2.510 1.00 24.23 H new ATOM 0 HG23 ILE A 6 1.691 -0.511 -4.217 1.00 24.23 H new ATOM 0 HD11 ILE A 6 -2.832 1.086 -3.852 1.00 30.41 H new ATOM 0 HD12 ILE A 6 -2.633 0.043 -2.424 1.00 30.41 H new ATOM 0 HD13 ILE A 6 -1.738 1.577 -2.537 1.00 30.41 H new ATOM 114 N TRP A 7 -2.359 -2.646 -2.936 1.00 33.14 N ATOM 115 CA TRP A 7 -3.683 -3.029 -2.456 1.00 5.40 C ATOM 116 C TRP A 7 -3.641 -4.392 -1.774 1.00 13.30 C ATOM 117 O TRP A 7 -4.105 -4.545 -0.644 1.00 22.42 O ATOM 118 CB TRP A 7 -4.680 -3.055 -3.615 1.00 41.53 C ATOM 119 CG TRP A 7 -6.110 -3.097 -3.168 1.00 2.11 C ATOM 120 CD1 TRP A 7 -6.987 -2.051 -3.126 1.00 5.34 C ATOM 121 CD2 TRP A 7 -6.827 -4.243 -2.698 1.00 30.41 C ATOM 122 NE1 TRP A 7 -8.206 -2.478 -2.657 1.00 42.24 N ATOM 123 CE2 TRP A 7 -8.134 -3.819 -2.389 1.00 32.02 C ATOM 124 CE3 TRP A 7 -6.493 -5.587 -2.510 1.00 72.21 C ATOM 125 CZ2 TRP A 7 -9.104 -4.691 -1.902 1.00 20.32 C ATOM 126 CZ3 TRP A 7 -7.457 -6.452 -2.026 1.00 43.43 C ATOM 127 CH2 TRP A 7 -8.750 -6.001 -1.727 1.00 65.54 C ATOM 0 H TRP A 7 -2.292 -2.536 -3.948 1.00 33.14 H new ATOM 0 HA TRP A 7 -4.006 -2.288 -1.725 1.00 5.40 H new ATOM 0 HB2 TRP A 7 -4.527 -2.173 -4.236 1.00 41.53 H new ATOM 0 HB3 TRP A 7 -4.477 -3.924 -4.240 1.00 41.53 H new ATOM 0 HD1 TRP A 7 -6.756 -1.037 -3.418 1.00 5.34 H new ATOM 0 HE1 TRP A 7 -9.031 -1.891 -2.529 1.00 42.24 H new ATOM 0 HE3 TRP A 7 -5.500 -5.944 -2.739 1.00 72.21 H new ATOM 0 HZ2 TRP A 7 -10.101 -4.346 -1.671 1.00 20.32 H new ATOM 0 HZ3 TRP A 7 -7.210 -7.492 -1.876 1.00 43.43 H new ATOM 0 HH2 TRP A 7 -9.481 -6.701 -1.351 1.00 65.54 H new ATOM 138 N PHE A 8 -3.084 -5.379 -2.467 1.00 43.22 N ATOM 139 CA PHE A 8 -2.983 -6.730 -1.928 1.00 1.11 C ATOM 140 C PHE A 8 -1.880 -6.815 -0.876 1.00 55.13 C ATOM 141 O PHE A 8 -1.848 -7.744 -0.071 1.00 34.55 O ATOM 142 CB PHE A 8 -2.710 -7.731 -3.052 1.00 24.52 C ATOM 143 CG PHE A 8 -3.835 -8.700 -3.278 1.00 50.05 C ATOM 144 CD1 PHE A 8 -4.979 -8.307 -3.954 1.00 71.32 C ATOM 145 CD2 PHE A 8 -3.749 -10.003 -2.815 1.00 70.13 C ATOM 146 CE1 PHE A 8 -6.017 -9.196 -4.165 1.00 25.12 C ATOM 147 CE2 PHE A 8 -4.783 -10.896 -3.023 1.00 61.34 C ATOM 148 CZ PHE A 8 -5.919 -10.492 -3.698 1.00 25.12 C ATOM 0 H PHE A 8 -2.695 -5.269 -3.404 1.00 43.22 H new ATOM 0 HA PHE A 8 -3.933 -6.977 -1.454 1.00 1.11 H new ATOM 0 HB2 PHE A 8 -2.520 -7.185 -3.976 1.00 24.52 H new ATOM 0 HB3 PHE A 8 -1.803 -8.288 -2.819 1.00 24.52 H new ATOM 0 HD1 PHE A 8 -5.061 -7.294 -4.320 1.00 71.32 H new ATOM 0 HD2 PHE A 8 -2.864 -10.324 -2.286 1.00 70.13 H new ATOM 0 HE1 PHE A 8 -6.903 -8.877 -4.694 1.00 25.12 H new ATOM 0 HE2 PHE A 8 -4.703 -11.909 -2.658 1.00 61.34 H new ATOM 0 HZ PHE A 8 -6.729 -11.188 -3.860 1.00 25.12 H new ATOM 158 N GLN A 9 -0.979 -5.838 -0.892 1.00 71.34 N ATOM 159 CA GLN A 9 0.126 -5.803 0.059 1.00 74.34 C ATOM 160 C GLN A 9 -0.376 -5.490 1.464 1.00 1.53 C ATOM 161 O GLN A 9 0.255 -5.856 2.455 1.00 72.21 O ATOM 162 CB GLN A 9 1.162 -4.763 -0.370 1.00 24.42 C ATOM 163 CG GLN A 9 2.048 -4.283 0.768 1.00 3.12 C ATOM 164 CD GLN A 9 3.422 -3.851 0.296 1.00 44.33 C ATOM 165 OE1 GLN A 9 4.437 -4.425 0.692 1.00 71.00 O ATOM 166 NE2 GLN A 9 3.463 -2.833 -0.557 1.00 34.24 N ATOM 0 H GLN A 9 -0.992 -5.061 -1.552 1.00 71.34 H new ATOM 0 HA GLN A 9 0.594 -6.787 0.072 1.00 74.34 H new ATOM 0 HB2 GLN A 9 1.789 -5.189 -1.153 1.00 24.42 H new ATOM 0 HB3 GLN A 9 0.647 -3.906 -0.805 1.00 24.42 H new ATOM 0 HG2 GLN A 9 1.563 -3.448 1.274 1.00 3.12 H new ATOM 0 HG3 GLN A 9 2.155 -5.082 1.502 1.00 3.12 H new ATOM 0 HE21 GLN A 9 2.598 -2.386 -0.859 1.00 34.24 H new ATOM 0 HE22 GLN A 9 4.360 -2.499 -0.909 1.00 34.24 H new ATOM 175 N ASN A 10 -1.514 -4.808 1.543 1.00 73.23 N ATOM 176 CA ASN A 10 -2.100 -4.444 2.828 1.00 71.03 C ATOM 177 C ASN A 10 -2.417 -5.687 3.653 1.00 24.42 C ATOM 178 O ASN A 10 -2.679 -5.598 4.853 1.00 62.42 O ATOM 179 CB ASN A 10 -3.372 -3.621 2.617 1.00 54.22 C ATOM 180 CG ASN A 10 -3.266 -2.230 3.211 1.00 13.25 C ATOM 181 OD1 ASN A 10 -2.661 -2.038 4.266 1.00 21.12 O ATOM 182 ND2 ASN A 10 -3.856 -1.251 2.536 1.00 55.15 N ATOM 0 H ASN A 10 -2.049 -4.496 0.732 1.00 73.23 H new ATOM 0 HA ASN A 10 -1.372 -3.843 3.374 1.00 71.03 H new ATOM 0 HB2 ASN A 10 -3.578 -3.542 1.549 1.00 54.22 H new ATOM 0 HB3 ASN A 10 -4.217 -4.142 3.067 1.00 54.22 H new ATOM 0 HD21 ASN A 10 -3.819 -0.294 2.888 1.00 55.15 H new ATOM 0 HD22 ASN A 10 -4.347 -1.455 1.665 1.00 55.15 H new ATOM 189 N ARG A 11 -2.390 -6.846 3.002 1.00 4.23 N ATOM 190 CA ARG A 11 -2.674 -8.107 3.675 1.00 30.35 C ATOM 191 C ARG A 11 -1.481 -9.054 3.583 1.00 2.12 C ATOM 192 O ARG A 11 -1.640 -10.274 3.621 1.00 24.10 O ATOM 193 CB ARG A 11 -3.911 -8.768 3.065 1.00 73.11 C ATOM 194 CG ARG A 11 -3.734 -9.163 1.608 1.00 54.22 C ATOM 195 CD ARG A 11 -4.652 -10.314 1.227 1.00 21.33 C ATOM 196 NE ARG A 11 -6.056 -10.003 1.483 1.00 43.02 N ATOM 197 CZ ARG A 11 -7.023 -10.913 1.477 1.00 31.22 C ATOM 198 NH1 ARG A 11 -6.740 -12.185 1.231 1.00 50.12 N ATOM 199 NH2 ARG A 11 -8.277 -10.552 1.719 1.00 61.21 N ATOM 0 H ARG A 11 -2.174 -6.937 2.009 1.00 4.23 H new ATOM 0 HA ARG A 11 -2.866 -7.893 4.726 1.00 30.35 H new ATOM 0 HB2 ARG A 11 -4.162 -9.656 3.646 1.00 73.11 H new ATOM 0 HB3 ARG A 11 -4.756 -8.084 3.147 1.00 73.11 H new ATOM 0 HG2 ARG A 11 -3.941 -8.304 0.969 1.00 54.22 H new ATOM 0 HG3 ARG A 11 -2.697 -9.449 1.431 1.00 54.22 H new ATOM 0 HD2 ARG A 11 -4.520 -10.549 0.171 1.00 21.33 H new ATOM 0 HD3 ARG A 11 -4.370 -11.204 1.789 1.00 21.33 H new ATOM 0 HE ARG A 11 -6.307 -9.034 1.677 1.00 43.02 H new ATOM 0 HH11 ARG A 11 -5.777 -12.467 1.046 1.00 50.12 H new ATOM 0 HH12 ARG A 11 -7.485 -12.882 1.227 1.00 50.12 H new ATOM 0 HH21 ARG A 11 -8.499 -9.575 1.910 1.00 61.21 H new ATOM 0 HH22 ARG A 11 -9.019 -11.252 1.714 1.00 61.21 H new ATOM 213 N ARG A 12 -0.287 -8.483 3.462 1.00 40.34 N ATOM 214 CA ARG A 12 0.933 -9.275 3.362 1.00 34.31 C ATOM 215 C ARG A 12 1.576 -9.458 4.734 1.00 52.23 C ATOM 216 O ARG A 12 2.207 -10.480 5.003 1.00 13.51 O ATOM 217 CB ARG A 12 1.924 -8.608 2.407 1.00 54.41 C ATOM 218 CG ARG A 12 3.346 -9.126 2.545 1.00 51.21 C ATOM 219 CD ARG A 12 4.020 -9.269 1.190 1.00 64.54 C ATOM 220 NE ARG A 12 4.326 -10.663 0.876 1.00 44.55 N ATOM 221 CZ ARG A 12 5.083 -11.035 -0.150 1.00 63.44 C ATOM 222 NH1 ARG A 12 5.609 -10.123 -0.957 1.00 32.52 N ATOM 223 NH2 ARG A 12 5.316 -12.323 -0.371 1.00 43.12 N ATOM 0 H ARG A 12 -0.138 -7.474 3.431 1.00 40.34 H new ATOM 0 HA ARG A 12 0.667 -10.257 2.970 1.00 34.31 H new ATOM 0 HB2 ARG A 12 1.588 -8.763 1.382 1.00 54.41 H new ATOM 0 HB3 ARG A 12 1.919 -7.533 2.585 1.00 54.41 H new ATOM 0 HG2 ARG A 12 3.924 -8.445 3.170 1.00 51.21 H new ATOM 0 HG3 ARG A 12 3.335 -10.091 3.051 1.00 51.21 H new ATOM 0 HD2 ARG A 12 3.371 -8.857 0.417 1.00 64.54 H new ATOM 0 HD3 ARG A 12 4.940 -8.684 1.179 1.00 64.54 H new ATOM 0 HE ARG A 12 3.937 -11.390 1.477 1.00 44.55 H new ATOM 0 HH11 ARG A 12 5.433 -9.132 -0.791 1.00 32.52 H new ATOM 0 HH12 ARG A 12 6.190 -10.413 -1.744 1.00 32.52 H new ATOM 0 HH21 ARG A 12 4.914 -13.027 0.247 1.00 43.12 H new ATOM 0 HH22 ARG A 12 5.897 -12.608 -1.159 1.00 43.12 H new ATOM 237 N MET A 13 1.412 -8.460 5.596 1.00 74.00 N ATOM 238 CA MET A 13 1.976 -8.511 6.940 1.00 73.22 C ATOM 239 C MET A 13 0.875 -8.451 7.994 1.00 20.22 C ATOM 240 O MET A 13 1.076 -8.854 9.140 1.00 1.42 O ATOM 241 CB MET A 13 2.960 -7.358 7.147 1.00 30.51 C ATOM 242 CG MET A 13 2.583 -6.094 6.392 1.00 34.04 C ATOM 243 SD MET A 13 3.742 -4.743 6.678 1.00 50.14 S ATOM 244 CE MET A 13 3.592 -4.536 8.450 1.00 34.14 C ATOM 0 H MET A 13 0.893 -7.607 5.388 1.00 74.00 H new ATOM 0 HA MET A 13 2.507 -9.456 7.049 1.00 73.22 H new ATOM 0 HB2 MET A 13 3.022 -7.131 8.211 1.00 30.51 H new ATOM 0 HB3 MET A 13 3.953 -7.678 6.831 1.00 30.51 H new ATOM 0 HG2 MET A 13 2.541 -6.312 5.325 1.00 34.04 H new ATOM 0 HG3 MET A 13 1.584 -5.780 6.693 1.00 34.04 H new ATOM 0 HE1 MET A 13 3.950 -3.546 8.732 1.00 34.14 H new ATOM 0 HE2 MET A 13 2.547 -4.640 8.741 1.00 34.14 H new ATOM 0 HE3 MET A 13 4.187 -5.295 8.957 1.00 34.14 H new ATOM 254 N LYS A 14 -0.289 -7.946 7.600 1.00 41.02 N ATOM 255 CA LYS A 14 -1.423 -7.834 8.510 1.00 45.21 C ATOM 256 C LYS A 14 -2.154 -9.166 8.634 1.00 34.32 C ATOM 257 O LYS A 14 -3.385 -9.213 8.622 1.00 5.44 O ATOM 258 CB LYS A 14 -2.389 -6.752 8.022 1.00 33.32 C ATOM 259 CG LYS A 14 -1.941 -5.340 8.357 1.00 73.10 C ATOM 260 CD LYS A 14 -2.251 -4.984 9.801 1.00 32.43 C ATOM 261 CE LYS A 14 -3.653 -4.411 9.946 1.00 63.41 C ATOM 262 NZ LYS A 14 -3.715 -2.984 9.525 1.00 24.23 N ATOM 0 H LYS A 14 -0.472 -7.607 6.655 1.00 41.02 H new ATOM 0 HA LYS A 14 -1.043 -7.556 9.493 1.00 45.21 H new ATOM 0 HB2 LYS A 14 -2.505 -6.841 6.942 1.00 33.32 H new ATOM 0 HB3 LYS A 14 -3.370 -6.927 8.463 1.00 33.32 H new ATOM 0 HG2 LYS A 14 -0.870 -5.246 8.180 1.00 73.10 H new ATOM 0 HG3 LYS A 14 -2.437 -4.633 7.692 1.00 73.10 H new ATOM 0 HD2 LYS A 14 -2.154 -5.873 10.425 1.00 32.43 H new ATOM 0 HD3 LYS A 14 -1.522 -4.259 10.163 1.00 32.43 H new ATOM 0 HE2 LYS A 14 -4.349 -4.997 9.346 1.00 63.41 H new ATOM 0 HE3 LYS A 14 -3.975 -4.498 10.984 1.00 63.41 H new ATOM 0 HZ1 LYS A 14 -4.686 -2.630 9.639 1.00 24.23 H new ATOM 0 HZ2 LYS A 14 -3.070 -2.420 10.114 1.00 24.23 H new ATOM 0 HZ3 LYS A 14 -3.432 -2.904 8.527 1.00 24.23 H new ATOM 276 N TRP A 15 -1.391 -10.246 8.755 1.00 61.14 N ATOM 277 CA TRP A 15 -1.968 -11.580 8.883 1.00 41.52 C ATOM 278 C TRP A 15 -2.322 -11.882 10.335 1.00 71.25 C ATOM 279 O TRP A 15 -3.236 -12.659 10.612 1.00 21.14 O ATOM 280 CB TRP A 15 -0.993 -12.632 8.352 1.00 35.54 C ATOM 281 CG TRP A 15 -1.511 -13.372 7.156 1.00 34.23 C ATOM 282 CD1 TRP A 15 -1.054 -13.278 5.873 1.00 24.30 C ATOM 283 CD2 TRP A 15 -2.587 -14.317 7.133 1.00 61.04 C ATOM 284 NE1 TRP A 15 -1.780 -14.108 5.053 1.00 42.11 N ATOM 285 CE2 TRP A 15 -2.726 -14.757 5.802 1.00 42.25 C ATOM 286 CE3 TRP A 15 -3.445 -14.836 8.106 1.00 4.12 C ATOM 287 CZ2 TRP A 15 -3.688 -15.689 5.422 1.00 12.24 C ATOM 288 CZ3 TRP A 15 -4.399 -15.761 7.728 1.00 14.42 C ATOM 289 CH2 TRP A 15 -4.515 -16.180 6.396 1.00 24.12 C ATOM 0 H TRP A 15 -0.371 -10.225 8.767 1.00 61.14 H new ATOM 0 HA TRP A 15 -2.883 -11.612 8.292 1.00 41.52 H new ATOM 0 HB2 TRP A 15 -0.053 -12.146 8.091 1.00 35.54 H new ATOM 0 HB3 TRP A 15 -0.773 -13.347 9.145 1.00 35.54 H new ATOM 0 HD1 TRP A 15 -0.241 -12.644 5.550 1.00 24.30 H new ATOM 0 HE1 TRP A 15 -1.638 -14.222 4.049 1.00 42.11 H new ATOM 0 HE3 TRP A 15 -3.364 -14.520 9.135 1.00 4.12 H new ATOM 0 HZ2 TRP A 15 -3.778 -16.013 4.396 1.00 12.24 H new ATOM 0 HZ3 TRP A 15 -5.067 -16.168 8.472 1.00 14.42 H new ATOM 0 HH2 TRP A 15 -5.272 -16.904 6.133 1.00 24.12 H new ATOM 300 N LYS A 16 -1.594 -11.264 11.258 1.00 42.10 N ATOM 301 CA LYS A 16 -1.832 -11.466 12.682 1.00 3.43 C ATOM 302 C LYS A 16 -3.295 -11.214 13.030 1.00 34.04 C ATOM 303 O LYS A 16 -3.830 -11.800 13.972 1.00 71.01 O ATOM 304 CB LYS A 16 -0.934 -10.540 13.506 1.00 11.24 C ATOM 305 CG LYS A 16 -1.014 -9.082 13.086 1.00 31.50 C ATOM 306 CD LYS A 16 0.296 -8.603 12.483 1.00 32.32 C ATOM 307 CE LYS A 16 1.171 -7.920 13.523 1.00 52.11 C ATOM 308 NZ LYS A 16 1.588 -6.558 13.088 1.00 63.30 N ATOM 0 H LYS A 16 -0.833 -10.618 11.045 1.00 42.10 H new ATOM 0 HA LYS A 16 -1.593 -12.502 12.922 1.00 3.43 H new ATOM 0 HB2 LYS A 16 -1.209 -10.622 14.557 1.00 11.24 H new ATOM 0 HB3 LYS A 16 0.099 -10.878 13.420 1.00 11.24 H new ATOM 0 HG2 LYS A 16 -1.818 -8.955 12.361 1.00 31.50 H new ATOM 0 HG3 LYS A 16 -1.264 -8.467 13.950 1.00 31.50 H new ATOM 0 HD2 LYS A 16 0.832 -9.450 12.055 1.00 32.32 H new ATOM 0 HD3 LYS A 16 0.090 -7.910 11.667 1.00 32.32 H new ATOM 0 HE2 LYS A 16 0.628 -7.850 14.465 1.00 52.11 H new ATOM 0 HE3 LYS A 16 2.056 -8.529 13.710 1.00 52.11 H new ATOM 0 HZ1 LYS A 16 2.183 -6.126 13.823 1.00 63.30 H new ATOM 0 HZ2 LYS A 16 2.128 -6.627 12.202 1.00 63.30 H new ATOM 0 HZ3 LYS A 16 0.745 -5.969 12.934 1.00 63.30 H new ATOM 322 N LYS A 17 -3.939 -10.340 12.264 1.00 32.02 N ATOM 323 CA LYS A 17 -5.342 -10.012 12.489 1.00 31.51 C ATOM 324 C LYS A 17 -6.230 -10.673 11.439 1.00 11.13 C ATOM 325 O LYS A 17 -6.372 -11.896 11.412 1.00 4.23 O ATOM 326 CB LYS A 17 -5.544 -8.496 12.462 1.00 43.33 C ATOM 327 CG LYS A 17 -5.367 -7.883 11.083 1.00 62.40 C ATOM 328 CD LYS A 17 -6.705 -7.624 10.412 1.00 72.30 C ATOM 329 CE LYS A 17 -7.444 -6.468 11.069 1.00 22.43 C ATOM 330 NZ LYS A 17 -8.560 -6.943 11.933 1.00 72.01 N ATOM 0 H LYS A 17 -3.511 -9.846 11.481 1.00 32.02 H new ATOM 0 HA LYS A 17 -5.625 -10.392 13.471 1.00 31.51 H new ATOM 0 HB2 LYS A 17 -6.544 -8.265 12.828 1.00 43.33 H new ATOM 0 HB3 LYS A 17 -4.838 -8.031 13.150 1.00 43.33 H new ATOM 0 HG2 LYS A 17 -4.814 -6.947 11.168 1.00 62.40 H new ATOM 0 HG3 LYS A 17 -4.770 -8.550 10.461 1.00 62.40 H new ATOM 0 HD2 LYS A 17 -6.547 -7.403 9.356 1.00 72.30 H new ATOM 0 HD3 LYS A 17 -7.318 -8.524 10.461 1.00 72.30 H new ATOM 0 HE2 LYS A 17 -6.745 -5.883 11.667 1.00 22.43 H new ATOM 0 HE3 LYS A 17 -7.838 -5.804 10.299 1.00 22.43 H new ATOM 0 HZ1 LYS A 17 -9.469 -6.680 11.502 1.00 72.01 H new ATOM 0 HZ2 LYS A 17 -8.509 -7.977 12.029 1.00 72.01 H new ATOM 0 HZ3 LYS A 17 -8.483 -6.504 12.873 1.00 72.01 H new TER 344 LYS A 17